60075949
  -OEChem-05042413422D

 31 31  0     0  0  0  0  0  0999 V2000
    7.1962    0.1900    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.3351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.3351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.3351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.3351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  2  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60075949

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
155

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAQADAAADACAWAAyAYAAAAKAAiBCAAACAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgMAOAAAAAAAEAAAAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-pentyl-2-(trioxidanylsulfanyl)benzene

> <PUBCHEM_IUPAC_CAS_NAME>
2-pentylbenzenesulfenic acid hydroperoxy ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-pentyl-2-(trioxidanylsulfanyl)benzene

> <PUBCHEM_IUPAC_NAME>
1-pentyl-2-(trioxidanylsulfanyl)benzene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-pentyl-2-(trioxidanylsulfanyl)benzene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-amyl-2-(trioxidanylthio)benzene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H16O3S/c1-2-3-4-7-10-8-5-6-9-11(10)15-14-13-12/h5-6,8-9,12H,2-4,7H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
BZQRQWKNCTZGEK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
228.08201554

> <PUBCHEM_MOLECULAR_FORMULA>
C11H16O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
228.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC1=CC=CC=C1SOOO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC1=CC=CC=C1SOOO

> <PUBCHEM_CACTVS_TPSA>
64

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
228.08201554

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  13  8
12  14  8
13  15  8
14  15  8
9  11  8
9  12  8

$$$$